5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine

C22H35Br2F2N3Si — CID 167631090

IUPAC5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine
SMILESCCN(CC)CC.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F
InChIInChI=1S/C10H15BrFNSi.C6H5BrFN.C6H15N/c1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3/h5-7H,1-4H3;1-3H,9H2;4-6H2,1-3H3
InChIKeyNUPLZIMDCSYXDB-UHFFFAOYSA-N
MW567.43 g/mol
LogP7.38
Rot. Bonds5

About 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine

5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine (PubChem CID 167631090) has the molecular formula C22H35Br2F2N3Si and a molecular weight of 567.43 g/mol. Its IUPAC name is 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine.

Molecular Properties

Compound Name5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine
PubChem CID167631090
Molecular FormulaC22H35Br2F2N3Si
Molecular Weight567.43 g/mol
Exact Mass565.09
IUPAC Name5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine
SMILESCCN(CC)CC.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F
InChIInChI=1S/C10H15BrFNSi.C6H5BrFN.C6H15N/c1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3/h5-7H,1-4H3;1-3H,9H2;4-6H2,1-3H3
InChIKeyNUPLZIMDCSYXDB-UHFFFAOYSA-N
XLogP7.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-ethyl-2-fluoro-N-methylaniline
CID 115259359
magnesium;5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine;2-fluoro-N-methyl-N-trimethylsilylbenzene-5-id-1-amine;3-isocyanobenzaldehyde;(R)-N-[(3-isocyanophenyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide;oxolane;bromide
CID 167650761
1-N,1-N-diethyl-4-fluorobenzene-1,3-diamine
CID 39237480
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
5-[[(5-bromo-2-fluorophenyl)methyl-ethylamino]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903083
5-bromo-2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 79712982
2-N-(5-bromo-2-fluorophenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132613
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-ol
CID 79743269
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
2-N-[(5-bromo-2-fluorophenyl)methyl]-2-N,6-dimethylpyridine-2,5-diamine
CID 115147720
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine?
The IUPAC name of 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine (CID 167631090) is 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine.
What is the SMILES notation for 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine?
The canonical SMILES for 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine is CCN(CC)CC.CN(c1cc(Br)ccc1F)[Si](C)(C)C.Nc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine?
The InChIKey is NUPLZIMDCSYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrFNSi.C6H5BrFN.C6H15N/c1-13(14(2,3)4)10-7-8(11)5-6-9(10)12;7-4-1-2-5(8)6(9)3-4;1-4-7(5-2)6-3/h5-7H,1-4H3;1-3H,9H2;4-6H2,1-3H3.
What are the key properties of 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine?
5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine has a molecular weight of 567.43 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine is sourced from PubChem (CID 167631090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).